2-fluoro-4-[(Z)-(5-fluoro-7-nitro-3-oxo-2-benzofuran-1-ylidene)methyl]benzonitrile

C16H6F2N2O4 — CID 170435535

IUPAC2-fluoro-4-[(Z)-(5-fluoro-7-nitro-3-oxo-2-benzofuran-1-ylidene)methyl]benzonitrile
SMILESN#Cc1ccc(/C=C2\OC(=O)c3cc(F)cc([N+](=O)[O-])c32)cc1F
InChIInChI=1S/C16H6F2N2O4/c17-10-5-11-15(13(6-10)20(22)23)14(24-16(11)21)4-8-1-2-9(7-19)12(18)3-8/h1-6H/b14-4-
InChIKeyCUVSVFDRNHEGBW-CPSFFCFKSA-N
MW328.23 g/mol
LogP3.41
Rot. Bonds2

About 2-fluoro-4-[(Z)-(5-fluoro-7-nitro-3-oxo-2-benzofuran-1-ylidene)methyl]benzonitrile

2-fluoro-4-[(Z)-(5-fluoro-7-nitro-3-oxo-2-benzofuran-1-ylidene)methyl]benzonitrile (PubChem CID 170435535) has the molecular formula C16H6F2N2O4 and a molecular weight of 328.23 g/mol. Its IUPAC name is 2-fluoro-4-[(Z)-(5-fluoro-7-nitro-3-oxo-2-benzofuran-1-ylidene)methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[(Z)-(5-fluoro-7-nitro-3-oxo-2-benzofuran-1-ylidene)methyl]benzonitrile
PubChem CID170435535
Molecular FormulaC16H6F2N2O4
Molecular Weight328.23 g/mol
Exact Mass328.03
IUPAC Name2-fluoro-4-[(Z)-(5-fluoro-7-nitro-3-oxo-2-benzofuran-1-ylidene)methyl]benzonitrile
SMILESN#Cc1ccc(/C=C2\OC(=O)c3cc(F)cc([N+](=O)[O-])c32)cc1F
InChIInChI=1S/C16H6F2N2O4/c17-10-5-11-15(13(6-10)20(22)23)14(24-16(11)21)4-8-1-2-9(7-19)12(18)3-8/h1-6H/b14-4-
InChIKeyCUVSVFDRNHEGBW-CPSFFCFKSA-N
XLogP3.41
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.23
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(Z)-(5-fluoro-7-nitro-3-oxo-2-benzofuran-1-ylidene)methyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[(Z)-(5-fluoro-7-nitro-3-oxo-2-benzofuran-1-ylidene)methyl]benzonitrile (CID 170435535) is 2-fluoro-4-[(Z)-(5-fluoro-7-nitro-3-oxo-2-benzofuran-1-ylidene)methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[(Z)-(5-fluoro-7-nitro-3-oxo-2-benzofuran-1-ylidene)methyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[(Z)-(5-fluoro-7-nitro-3-oxo-2-benzofuran-1-ylidene)methyl]benzonitrile is N#Cc1ccc(/C=C2\OC(=O)c3cc(F)cc([N+](=O)[O-])c32)cc1F.
What is the InChIKey of 2-fluoro-4-[(Z)-(5-fluoro-7-nitro-3-oxo-2-benzofuran-1-ylidene)methyl]benzonitrile?
The InChIKey is CUVSVFDRNHEGBW-CPSFFCFKSA-N. The full InChI is InChI=1S/C16H6F2N2O4/c17-10-5-11-15(13(6-10)20(22)23)14(24-16(11)21)4-8-1-2-9(7-19)12(18)3-8/h1-6H/b14-4-.
What are the key properties of 2-fluoro-4-[(Z)-(5-fluoro-7-nitro-3-oxo-2-benzofuran-1-ylidene)methyl]benzonitrile?
2-fluoro-4-[(Z)-(5-fluoro-7-nitro-3-oxo-2-benzofuran-1-ylidene)methyl]benzonitrile has a molecular weight of 328.23 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(Z)-(5-fluoro-7-nitro-3-oxo-2-benzofuran-1-ylidene)methyl]benzonitrile is sourced from PubChem (CID 170435535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).